2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol

C42H57N2O7+ — CID 119058376

About 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 119058376) has the molecular formula C42H57N2O7+ and a molecular weight of 701.92 g/mol. Its IUPAC name is 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
• PubChem CID: 119058376
• Molecular Formula: C42H57N2O7+
• Molecular Weight: 701.92 g/mol
• Exact Mass: 701.42
• IUPAC Name: 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol
• SMILES: C#CCOCCOCCOCCOCCN1/C(=C/C=C/C=C/C2=[N+](CCOCCOCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C42H57N2O7/c1-6-23-46-27-31-50-33-34-51-32-29-48-25-21-44-38-17-13-11-15-36(38)42(4,5)40(44)19-9-7-8-18-39-41(2,3)35-14-10-12-16-37(35)43(39)20-24-47-28-30-49-26-22-45/h1,7-19,45H,20-34H2,2-5H3/q+1
• InChIKey: MUMMXXFUFTZGAF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.92
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol (CID 119058376) is 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol is C#CCOCCOCCOCCOCCN1/C(=C/C=C/C=C/C2=[N+](CCOCCOCCO)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

The InChIKey is MUMMXXFUFTZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N2O7/c1-6-23-46-27-31-50-33-34-51-32-29-48-25-21-44-38-17-13-11-15-36(38)42(4,5)40(44)19-9-7-8-18-39-41(2,3)35-14-10-12-16-37(35)43(39)20-24-47-28-30-49-26-22-45/h1,7-19,45H,20-34H2,2-5H3/q+1.

What are the key properties of 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol?

2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 701.92 g/mol, XLogP of 5.58, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 119058376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).